Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method
| Autor: | Yu-Ma Chou, Wen-Hao Chen, Bo-Cheng Wang, Yih-Jiun Lin, Houng-Wei Wang |
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| Rok vydání: | 2009 |
| Předmět: |
Materials science
Band gap Mechanical Engineering General Chemistry Carbon nanotube Molecular physics Electronic Optical and Magnetic Materials law.invention Bond length Condensed Matter::Materials Science chemistry.chemical_compound Molecular geometry Zigzag chemistry law Electrical resistivity and conductivity Boron nitride Computational chemistry Materials Chemistry Boundary value problem Electrical and Electronic Engineering |
| Zdroj: | Diamond and Related Materials. 18:351-354 |
| ISSN: | 0925-9635 |
| DOI: | 10.1016/j.diamond.2008.10.026 |
| Popis: | Localized Gaussian type orbital-periodic boundary condition-density functional theory (LGTO-PBC-DFT) method was used to determine the electronic and detailed geometrical structures of ( n , 0) zigzag type for n = 6 – 33 and ( n , n ) armchair type for n = 3 – 15 single-walled boron-nitride (BN) nanotubes with infinite tubular lengths. The calculations reveal that the calculated E g (band gap between HOCO and LUCO) increases with increasing tubular diameter and eventually converge to 5.03 eV for BN nanotubes of larger tubular diameter. According to the calculated E g s, the BN nanotubes are semi-conductor and their conductivities are not sensitive to the tubular diameter. Theoretically, the calculated bond length decreases with increasing tubular diameter. Based on our calculations, the bond length and angle do converge to 1.45 A and 120 degree, respectively. Thus, the structures of BN nanotubes with the infinite tubular length approach the perfect hexagonal network when the tubular diameter increases. The calculated results also indicate that zigzag BN nanotubes with the tubular diameter larger than 18 A display 3n properties in the calculated E g , which is also obtained for zigzag carbon nanotubes. |
| Databáze: | OpenAIRE |
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